In recent years, graphene-like two-dimensional (2D) systems have attracted significant research attention as emerging materials for nanoelectronics. Recently synthesized materials such as graphene, silicene, antimonene, boron-nitride nanosheets, transition-metal dichalcogenides (TMDs), and black phosphorus have been theoretically predicted and ex-perimentally validated to exhibit novel properties that differ from—or even surpass—those of their bulk counterparts. These 2D materials exhibit versatile electronic properties, including metallic, semiconducting, superconducting, and topological insulator characteristics, often with exceptionally high charge carrier mobility. Their numerous promising applications span revolutionary integrated optoelectronics, photonics, and nanoelectronics, including field-effect transistors (FETs), optoelectronic devices, photovoltaic solar cells, valleytronics, supercapacitance, and spintronics. As a result, they represent an exciting frontier in nanotechnology. In our work, we employ density functional theory (DFT)-based first-principles calculations to investigate the electronic, strain-engineering, and transport properties of select 2D materials.

2D Monolayer, Density Functional Theory, Electronics Properties, Optical Properties